4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one

C21H23N3OS — CID 23516971

IUPAC4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one
SMILESCC(C)CCn1c(CN2C(=O)CSc3ccccc32)nc2ccccc21
InChIInChI=1S/C21H23N3OS/c1-15(2)11-12-23-17-8-4-3-7-16(17)22-20(23)13-24-18-9-5-6-10-19(18)26-14-21(24)25/h3-10,15H,11-14H2,1-2H3
InChIKeyQNRVQMAMFDBVHM-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.72
Rot. Bonds5

About 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one

4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one (PubChem CID 23516971) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one
PubChem CID23516971
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one
SMILESCC(C)CCn1c(CN2C(=O)CSc3ccccc32)nc2ccccc21
InChIInChI=1S/C21H23N3OS/c1-15(2)11-12-23-17-8-4-3-7-16(17)22-20(23)13-24-18-9-5-6-10-19(18)26-14-21(24)25/h3-10,15H,11-14H2,1-2H3
InChIKeyQNRVQMAMFDBVHM-UHFFFAOYSA-N
XLogP4.72
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(Ethylthio)-1-benzimidazolyl]-1-(1-piperidinyl)ethanone
CID 650759
4-[[1-(4-Fluorobutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1lambda6,4-benzothiazin-3-one
CID 23516963
4-[[1-(4-Fluorobutyl)benzimidazol-2-yl]methyl]-2-methyl-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 23516968
4-[[1-(3-Methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1lambda6,4-benzothiazin-3-one
CID 23516970
1-[4-[(2-Tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 25094334
1-[4-[[2-Tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 25094337
1-[4-[[2-Tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 25094611
1-(4-{[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-1H-1,3-benzodiazole-5-sulfonyl]methyl}piperidin-1-yl)ethan-1-one
CID 46852213
1-[4-[[2-Tert-butyl-5-(cyclopropylmethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 56835155
1-[4-[[2-Tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 57390698
1-[4-[[2-Tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 57396051
1-[4-[[2-Tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 57399436

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one (CID 23516971) is 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one is CC(C)CCn1c(CN2C(=O)CSc3ccccc32)nc2ccccc21.
What is the InChIKey of 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one?
The InChIKey is QNRVQMAMFDBVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-15(2)11-12-23-17-8-4-3-7-16(17)22-20(23)13-24-18-9-5-6-10-19(18)26-14-21(24)25/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one?
4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one has a molecular weight of 365.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 23516971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).